PubChemLite - Panthenyl ester of dha (C31H49NO5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCCCNC(=O)[C@@H](C(C)(C)CO)O

InChI

InChI=1S/C31H49NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(34)37-26-23-25-32-30(36)29(35)31(2,3)27-33/h5-6,8-9,11-12,14-15,17-18,20-21,29,33,35H,4,7,10,13,16,19,22-27H2,1-3H3,(H,32,36)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t29-/m0/s1

InChIKey

INCJJTIYMJMAEP-HTGXZGLSSA-N

Compound name

3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	516.36838	227.6
[M+Na]+	538.35032	236.4
[M-H]-	514.35382	224.7
[M+NH4]+	533.39492	230.0
[M+K]+	554.32426	233.6
[M+H-H2O]+	498.35836	224.7
[M+HCOO]-	560.35930	233.7
[M+CH3COO]-	574.37495	242.4
[M+Na-2H]-	536.33577	215.7
[M]+	515.36055	223.9
[M]-	515.36165	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.36838

227.6

[M+Na]+

538.35032

236.4

[M-H]-

514.35382

224.7

[M+NH4]+

533.39492

230.0

[M+K]+

554.32426

233.6

[M+H-H2O]+

498.35836

224.7

[M+HCOO]-

560.35930

233.7

[M+CH3COO]-

574.37495

242.4

[M+Na-2H]-

536.33577

215.7

[M]+

515.36055

223.9

[M]-

515.36165

223.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Panthenyl ester of dha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe